LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -34.6323 0) to (42.4122 34.6323 7.02012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.06693 4.26938 4.68008 Created 880 atoms create_atoms CPU = 0.000422001 secs 880 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.06693 4.26938 4.68008 Created 880 atoms create_atoms CPU = 0.000295162 secs 880 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 19 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 1726 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7264.8812 0 -7264.8812 11654.521 81 0 -7355.3646 0 -7355.3646 -12645.885 Loop time of 0.92466 on 1 procs for 81 steps with 1726 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7264.88117704 -7355.35816562 -7355.36464097 Force two-norm initial, final = 115.159 0.292356 Force max component initial, final = 20.6666 0.0687519 Final line search alpha, max atom move = 1 0.0687519 Iterations, force evaluations = 81 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90318 | 0.90318 | 0.90318 | 0.0 | 97.68 Neigh | 0.0078342 | 0.0078342 | 0.0078342 | 0.0 | 0.85 Comm | 0.0075834 | 0.0075834 | 0.0075834 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006064 | | | 0.66 Nlocal: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281220 ave 281220 max 281220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281220 Ave neighs/atom = 162.932 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.558 | 5.558 | 5.558 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -7355.3646 0 -7355.3646 -12645.885 20622.769 86 0 -7355.9186 0 -7355.9186 -1765.0383 20484.143 Loop time of 0.043179 on 1 procs for 5 steps with 1726 atoms 115.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7355.36464097 -7355.91478192 -7355.91857451 Force two-norm initial, final = 226.327 3.75555 Force max component initial, final = 181.338 3.38137 Final line search alpha, max atom move = 7.84635e-05 0.000265314 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041681 | 0.041681 | 0.041681 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001191 | | | 2.76 Nlocal: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282960 ave 282960 max 282960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282960 Ave neighs/atom = 163.94 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.696 | 5.696 | 5.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7355.9186 0 -7355.9186 -1765.0383 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1726 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283274 ave 283274 max 283274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283274 Ave neighs/atom = 164.122 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.696 | 5.696 | 5.696 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -7355.9186 -7355.9186 42.221855 69.264602 7.004371 -1765.0383 -1765.0383 122.10998 -5681.1073 263.88224 2.280399 1565.9283 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1726 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141637 ave 141637 max 141637 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283274 ave 283274 max 283274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283274 Ave neighs/atom = 164.122 Neighbor list builds = 0 Dangerous builds = 0 1726 -7355.91857450967 eV 2.28039902049976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01